diethyl benzene-1,2-dicarboxylate;isocyanic acid

C14H16N2O6 — CID 174879507

IUPACdiethyl benzene-1,2-dicarboxylate;isocyanic acid
SMILESCCOC(=O)c1ccccc1C(=O)OCC.N=C=O.N=C=O
InChIInChI=1S/C12H14O4.2CHNO/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*2-1-3/h5-8H,3-4H2,1-2H3;2*2H
InChIKeyKDNRTOURRPJHBZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.84
Rot. Bonds4

About diethyl benzene-1,2-dicarboxylate;isocyanic acid

diethyl benzene-1,2-dicarboxylate;isocyanic acid (PubChem CID 174879507) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is diethyl benzene-1,2-dicarboxylate;isocyanic acid.

Molecular Properties

Compound Namediethyl benzene-1,2-dicarboxylate;isocyanic acid
PubChem CID174879507
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namediethyl benzene-1,2-dicarboxylate;isocyanic acid
SMILESCCOC(=O)c1ccccc1C(=O)OCC.N=C=O.N=C=O
InChIInChI=1S/C12H14O4.2CHNO/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*2-1-3/h5-8H,3-4H2,1-2H3;2*2H
InChIKeyKDNRTOURRPJHBZ-UHFFFAOYSA-N
XLogP1.84
TPSA134.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze diethyl benzene-1,2-dicarboxylate;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
1-O-ethyl 2-O-isocyanato benzene-1,2-dicarboxylate
CID 154191414
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
CID 89246806
CID 89246806
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 2-(3-methylbuta-1,3-dien-2-yl)benzoate
CID 10512902
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,2-dicarboxylate;isocyanic acid?
The IUPAC name of diethyl benzene-1,2-dicarboxylate;isocyanic acid (CID 174879507) is diethyl benzene-1,2-dicarboxylate;isocyanic acid.
What is the SMILES notation for diethyl benzene-1,2-dicarboxylate;isocyanic acid?
The canonical SMILES for diethyl benzene-1,2-dicarboxylate;isocyanic acid is CCOC(=O)c1ccccc1C(=O)OCC.N=C=O.N=C=O.
What is the InChIKey of diethyl benzene-1,2-dicarboxylate;isocyanic acid?
The InChIKey is KDNRTOURRPJHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.2CHNO/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*2-1-3/h5-8H,3-4H2,1-2H3;2*2H.
What are the key properties of diethyl benzene-1,2-dicarboxylate;isocyanic acid?
diethyl benzene-1,2-dicarboxylate;isocyanic acid has a molecular weight of 308.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,2-dicarboxylate;isocyanic acid is sourced from PubChem (CID 174879507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).